1-cyclopentyl-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 547206
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1c(n(c2c1cc(CNC(=O)C1CN(C3CCCC3)CCC1)cc2)C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C21H30N4O/c1-15-23-19-12-16(9-10-20(19)24(15)2)13-22-21(26)17-6-5-11-25(14-17)18-7-3-4-8-18/h9-10,12,17-18H,3-8,11,13-14H2,1-2H3,(H,22,26)
• InChIKey: IEPXTGLQCLIXNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1-cyclopentyl-N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.777632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5736783
• LogD (pH = 7.4): -0.17442007
• Log P: 2.548095
• Molar Refractivity: 104.2086 cm^3
• Polarizability: 41.558372 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -4.05
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4